2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide

C21H15F5N2O3 — CID 170241441

About 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide

2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide (PubChem CID 170241441) has the molecular formula C21H15F5N2O3 and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide
• PubChem CID: 170241441
• Molecular Formula: C21H15F5N2O3
• Molecular Weight: 438.35 g/mol
• Exact Mass: 438.10
• IUPAC Name: 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide
• SMILES: Cc1ccc(Oc2ccc(CC(F)(F)F)cc2F)c(C(=O)Nc2ccc[n+]([O-])c2)c1F
• InChI: InChI=1S/C21H15F5N2O3/c1-12-4-6-17(31-16-7-5-13(9-15(16)22)10-21(24,25)26)18(19(12)23)20(29)27-14-3-2-8-28(30)11-14/h2-9,11H,10H2,1H3,(H,27,29)
• InChIKey: OUCWENLIALQOBP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 65.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.35
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide?

The IUPAC name of 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide (CID 170241441) is 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide.

What is the SMILES notation for 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide?

The canonical SMILES for 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide is Cc1ccc(Oc2ccc(CC(F)(F)F)cc2F)c(C(=O)Nc2ccc[n+]([O-])c2)c1F.

What is the InChIKey of 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide?

The InChIKey is OUCWENLIALQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N2O3/c1-12-4-6-17(31-16-7-5-13(9-15(16)22)10-21(24,25)26)18(19(12)23)20(29)27-14-3-2-8-28(30)11-14/h2-9,11H,10H2,1H3,(H,27,29).

What are the key properties of 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide?

2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide has a molecular weight of 438.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide is sourced from PubChem (CID 170241441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).